Theoretical studies of absorption spectra and microstructure of Ni2+ at the octahedral site of the NiFe2O4 nanoparticle

The optical absorption spectra, microstructure and electronic spin resonance parameters (electronic spin resonance (ESR) g factor) for Ni²⁺ ions at octahedral centers of nickel ferrite nanoparticles are calculated from the two-spin–orbit-parameter model. The effect of spin–orbital coupling of the central metal 3d⁸ ions and ligand oxygen ions has been taken into account in the full energy matrix and ESR g formula. The calculated results are in good agreement with the observed values. In addition, the microstructures of Ni²⁺ ions at octahedral centers in NiFe₂O₄ are reasonably determined from the calculations.